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Compound Detail

CHEMBL405200

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Oc1ccnc2[nH]cc(-c3ccncn3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405200
Phase Preclinical
Structure Type MOL
InChI Key HGRCTDVEDIQMPR-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

212.2
MW (Da)
1.73
ALogP
4
HBA
2
HBD
74.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8N4O
MW 212.21
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -0.14

Activity Summary

IC50 10 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.6 6.6 250.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.16 6.16 700.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.16 6.16 700.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 IC50 6.05 5.95 900.0 3
LS174T
CHEMBL614097
 IC50 4.63 4.63 23500.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.55 4.55 28000.0 1
HEK293
CHEMBL614818
 IC50 4.08 4.08 84000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 250.0 nM 6.6 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells 18232649
Cyclin-dependent kinase 2/cyclin A IC50 = 700.0 nM 6.16 Inhibition of human recombinant CDK2/cyclin A expressed in insect cells 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 700.0 nM 6.16 Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli 18232649
Unchecked IC50 = 900.0 nM 6.05 Inhibition of starfish oocyte CDK1/cyclin B 18232649
Unchecked IC50 = 900.0 nM 6.05 Inhibition of pig CK1delta/CK1epsilon 18232649
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 900.0 nM 6.05 Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli 18232649
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of pig GSK-3-alpha/GSK-3beta 18232649
LS174T IC50 = 23500.0 nM 4.63 Survival of human LS174T cells after 48 hrs by MTS reduction assay 18232649
SH-SY5Y IC50 = 28000.0 nM 4.55 Survival of human SHSY5Y cells after 48 hrs by MTS reduction assay 18232649
HEK293 IC50 = 84000.0 nM 4.08 Survival of human HEK293 cells after 48 hrs by MTS reduction assay 18232649

Literature References

PubMed DOI Target Context # Activities
18232649 10.1021/jm700940h Unchecked 3
18232649 10.1021/jm700940h Cyclin-dependent kinase 3
18232649 10.1021/jm700940h Cyclin-dependent kinase 2/cyclin A 1
18232649 10.1021/jm700940h Cyclin-dependent kinase 5/CDK5 activator 1 1
18232649 10.1021/jm700940h CDK9/cyclin T1 1
18232649 10.1021/jm700940h Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
18232649 10.1021/jm700940h SH-SY5Y 1
18232649 10.1021/jm700940h HEK293 1
18232649 10.1021/jm700940h GBM 1
18232649 10.1021/jm700940h KMS-11 1
18232649 10.1021/jm700940h LS174T 1

Data from ChEMBL 36 via Core Engine